MMsINC Database Search


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MMsINC code: MMs02368336

Type: Neutral
Formula: C₁₈H₁₁NO₂

SMILES:

O=C1c2[nH]c3c(c2C(=O)C=C1c1ccccc1)cccc3

InChI:

InChI=1/C18H11NO2/c20-15-10-13(11-6-2-1-3-7-11)18(21)17-16(15)12-8-4-5-9-14(12)19-17/h1-10,19H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2093 kcal/mol

Physical Properties
Molecular Weight: 273.291 g/mol	logS: -4.86967	SlogP: 3.6305	Reactive groups: 1

Topological Properties
Globularity: 0.0365534	Sterimol/B1: 3.17748	Sterimol/B2: 3.25554	Sterimol/B3: 3.6488
Sterimol/B4: 4.77703	Sterimol/L: 16.2265

Surface and Volume Properties
Accessible surface: 491.591	Positive charged surface: 239.458	Negative charged surface: 246.521	Volume: 259.125
Hydrophobic surface: 386.616	Hydrophilic surface: 104.975

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.